3-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 426008
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)CCC(=O)N2CCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C20H29N5O/c1-2-17-15-19(25-18(22-17)7-10-21-25)23-13-8-16(9-14-23)5-6-20(26)24-11-3-4-12-24/h7,10,15-16H,2-6,8-9,11-14H2,1H3
• InChIKey: ZUYYROHMKDOHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-ethyl-7-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4346538
• LogD (pH = 7.4): 2.4347007
• Log P: 2.4347012
• 摩尔折射率: 113.3885 cm^3
• 极化性: 38.97778 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.9
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5